(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-hydroxypropanoic acid

• ChemBase ID: 213679
• Molecular Formular: C20H19N3O6
• Molecular Mass: 397.38136
• Monoisotopic Mass: 397.12738534
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O6/c24-11-15(19(27)28)21-17(25)16(10-12-6-2-1-3-7-12)23-18(26)13-8-4-5-9-14(13)22-20(23)29/h1-9,15-16,24H,10-11H2,(H,21,25)(H,22,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: PWSZFHTYRLIZEO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164269589
• PubChem CID: 7068511

CALCULATED PROPERTIES

• Acid pKa: 3.3181567
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.42534277
• LogD (pH = 7.4): -1.6819706
• Log P: 1.7402686
• Molar Refractivity: 102.7114 cm^3
• Polarizability: 38.568253 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds